Compound Detail
CHEMBL1627562
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C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])ccc4CC[C@H]3[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL1627562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWSUHRBITJXIAJ-YFUQURRKSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
3.81
ALogP
3
HBA
1
HBD
63.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.53
Ki 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 7.53 | 7.53 | 29.3 | 1 |
| Estrogen sulfotransferase CHEMBL3811 | Ki | 5.01 | 5.01 | 9760.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1850000.0 | M-1 | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 29.3 | nM | 7.53 | Growth response in cultures of MCF-7 (human breast cancer cell line) cells | 9357533 |
| Estrogen sulfotransferase | Ki | = | 9760.0 | nM | 5.01 | Compound was tested for inhibition of porcine endometrial estrogen sulfotransfer... | 3457954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3457954 | 10.1021/jm00155a019 | Estrogen sulfotransferase | 1 |
| 9357533 | 10.1021/jm9703294 | Estrogen receptor | 1 |
| 9357533 | 10.1021/jm9703294 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine